CID 3555455

4-amino-3,6-disulfo-1,8-naphthalic anhydride dipotassium salt

Structural Information

Molecular Formula
C12H7NO9S2
SMILES
C1=C(C=C2C3=C1C(=C(C=C3C(=O)OC2=O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C12H7NO9S2/c13-10-5-1-4(23(16,17)18)2-6-9(5)7(12(15)22-11(6)14)3-8(10)24(19,20)21/h1-3H,13H2,(H,16,17,18)(H,19,20,21)
InChIKey
NGUMZNQAGWXRQR-UHFFFAOYSA-N
Compound name
8-amino-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-7,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

372.95624 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.96352 173.6
[M+Na]+ 395.94546 182.1
[M-H]- 371.94896 175.2
[M+NH4]+ 390.99006 184.7
[M+K]+ 411.91940 179.4
[M+H-H2O]+ 355.95350 168.7
[M+HCOO]- 417.95444 179.1
[M+CH3COO]- 431.97009 210.8
[M+Na-2H]- 393.93091 182.5
[M]+ 372.95569 179.7
[M]- 372.95679 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe